N-cyclohexyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193047
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NC1CCCCC1
• InChI: InChI=1S/C16H25NO3/c1-14(2)15(3)9-10-16(14,20-13(15)19)12(18)17-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3,(H,17,18)
• InChIKey: BTEDESOHWSDALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-cyclohexyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164248957
• PubChem CID: 4998999

CALCULATED PROPERTIES

• Acid pKa: 15.15852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9444628
• LogD (pH = 7.4): 2.9444628
• Log P: 2.9444628
• Molar Refractivity: 74.6504 cm^3
• Polarizability: 30.000202 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds